CID 165655595

2803855-64-1

Structural Information

Molecular Formula
C11H11F2NO2
SMILES
COC(=O)C1CC2=C(CN1)C=CC(=C2F)F
InChI
InChI=1S/C11H11F2NO2/c1-16-11(15)9-4-7-6(5-14-9)2-3-8(12)10(7)13/h2-3,9,14H,4-5H2,1H3
InChIKey
OAXKBBFIPUKIMD-UHFFFAOYSA-N
Compound name
methyl 5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.07579 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08307 146.2
[M+Na]+ 250.06501 154.7
[M-H]- 226.06851 145.4
[M+NH4]+ 245.10961 163.7
[M+K]+ 266.03895 150.9
[M+H-H2O]+ 210.07305 138.1
[M+HCOO]- 272.07399 161.8
[M+CH3COO]- 286.08964 187.9
[M+Na-2H]- 248.05046 149.6
[M]+ 227.07524 141.8
[M]- 227.07634 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.